N-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 316267
• 分子式: C27H27FN4O3
• 平均质量: 474.5266832
• 单一同位素质量: 474.20671896
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1ccc(cc1)F)C)CCc1ccccc1
• InChI: InChI=1S/C27H27FN4O3/c1-31(16-20-8-10-21(28)11-9-20)27(34)23-14-22(30-25(33)17-35-2)15-24-26(23)32(18-29-24)13-12-19-6-4-3-5-7-19/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,30,33)
• InChIKey: GTVJFEVQPDQJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-N-methyl-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-N-methyl-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.374263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6576793
• LogD (pH = 7.4): 3.7241297
• Log P: 3.7250707
• 摩尔折射率: 134.25 cm^3
• 极化性: 50.940155 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.03
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8